1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione

C10H9FO4 — CID 71037944

IUPAC1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione
SMILESO=C(C(=O)C(O)CO)c1ccc(F)cc1
InChIInChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)9(14)10(15)8(13)5-12/h1-4,8,12-13H,5H2
InChIKeyGGDWJHDIKPJIQU-UHFFFAOYSA-N
MW212.18 g/mol
LogP-0.07
Rot. Bonds4

About 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione

1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione (PubChem CID 71037944) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione
PubChem CID71037944
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione
SMILESO=C(C(=O)C(O)CO)c1ccc(F)cc1
InChIInChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)9(14)10(15)8(13)5-12/h1-4,8,12-13H,5H2
InChIKeyGGDWJHDIKPJIQU-UHFFFAOYSA-N
XLogP-0.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione?
The IUPAC name of 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione (CID 71037944) is 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione is O=C(C(=O)C(O)CO)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione?
The InChIKey is GGDWJHDIKPJIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)9(14)10(15)8(13)5-12/h1-4,8,12-13H,5H2.
What are the key properties of 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione?
1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione has a molecular weight of 212.18 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione is sourced from PubChem (CID 71037944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).